Parametrization of the semiempirical MINDO/3 quantumchemical method for zinc-containing compounds

1992 ◽  
Vol 33 (1) ◽  
pp. 128-130 ◽  
Author(s):  
N. U. Zhanpeisov ◽  
G. M. Zhidomirov
Keyword(s):  
Quantumchemical Method

Dodecahedron- and Bowl-Shaped Structures C20

1992 ◽  
Vol 270 ◽  
Author(s):  
Zdenék Slanina ◽  
Ludwik Adamowicz
Keyword(s):  
High Temperature ◽  
Temperature Region ◽  
Relative Stability ◽  
Three Dimensional ◽  
Two Dimensional ◽  
High Temperature Region ◽  
Relative Stabilities ◽  
One Dimensional ◽  
Very High ◽  
Quantumchemical Method

ABSTRACTPurely carbonaceous aggregates C20 have been studied by the AM1 quantumchemical method. In addition to one dodecahedron-shaped structure possessing C1 symmetry another three-dimensional species is revealed, viz. a bowl-shaped structureof C5v symmetry (and also one two-dimensional and two one-dimensional species). Temperature dependence of the relative stabilities of both three-dimensional structures is evaluated, showing that in the relevant temperature region the fullerenic species is prevailing. However, in a very high temperature region a relative-stability interchange has been predicted.

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